Mrv1652306231722402D          

 20 23  0  0  0  0            999 V2000
   -0.8166    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -2.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -3.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13358

> <DATABASE_NAME>
drugbank

> <SMILES>
C1C(C2=NCCN2)C1(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)

> <INCHI_KEY>
IPOBOOXFSRWSHL-UHFFFAOYSA-N

> <FORMULA>
C18H18N2

> <MOLECULAR_WEIGHT>
262.356

> <EXACT_MASS>
262.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.651667107402268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2-diphenylcyclopropyl)-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.003770757666667

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.410320682818028

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
91.45470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cibenzoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13358

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cibenzoline

> <SYNONYMS>
Cibenzoline; Cifenline

$$$$